N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide

• ChemBase编号: 450049
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C[C@H](NC(=O)Cc2ncsc2)[C@H](C1)CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cscn1)C1CCOCC1
• InChI: InChI=1S/C17H27N3O2S/c1-2-3-13-9-20(15-4-6-22-7-5-15)10-16(13)19-17(21)8-14-11-23-12-18-14/h11-13,15-16H,2-10H2,1H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: YYBBKLYOPFQIKR-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.216542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9944855
• LogD (pH = 7.4): -0.648466
• Log P: 1.368864
• 摩尔折射率: 91.6005 cm^3
• 极化性: 35.87042 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6